cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

C27H44N2O2 — CID 123306137

IUPACcyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCCCCC1)N1CCCC1c1nc(CC2CCCCCCCC2)co1
InChIInChI=1S/C27H44N2O2/c30-27(23-16-11-7-3-4-8-12-17-23)29-19-13-18-25(29)26-28-24(21-31-26)20-22-14-9-5-1-2-6-10-15-22/h21-23,25H,1-20H2
InChIKeyYQKRJLAVIUOHIW-UHFFFAOYSA-N
MW428.66 g/mol
LogP7.38
Rot. Bonds4

About cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 123306137) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID123306137
Molecular FormulaC27H44N2O2
Molecular Weight428.66 g/mol
Exact Mass428.34
IUPAC Namecyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCCCCC1)N1CCCC1c1nc(CC2CCCCCCCC2)co1
InChIInChI=1S/C27H44N2O2/c30-27(23-16-11-7-3-4-8-12-17-23)29-19-13-18-25(29)26-28-24(21-31-26)20-22-14-9-5-1-2-6-10-15-22/h21-23,25H,1-20H2
InChIKeyYQKRJLAVIUOHIW-UHFFFAOYSA-N
XLogP7.38
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (CID 123306137) is cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is O=C(C1CCCCCCCC1)N1CCCC1c1nc(CC2CCCCCCCC2)co1.
What is the InChIKey of cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is YQKRJLAVIUOHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O2/c30-27(23-16-11-7-3-4-8-12-17-23)29-19-13-18-25(29)26-28-24(21-31-26)20-22-14-9-5-1-2-6-10-15-22/h21-23,25H,1-20H2.
What are the key properties of cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?
cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 428.66 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclononyl-[2-[4-(cyclononylmethyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123306137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).